Marina Macchiagodena

12PUBLICATIONS
20CO-AUTHORS
Chemical thermodynamics and energeticsComputational chemistryOrganometallic chemistryBiomolecular modelling and designFluid-structure interaction and aeroacoustics
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Journal

Publications (12)

|Aug 11, 2025
Solvation Free Energies of Drug-like Molecules via Fast Growth in an Explicit Solvent: Assessment of the AM1-BCC, RESP/HF/6-31G*, RESP-QM/MM, and ABCG2 Fixed-Charge Approaches.

Matteo Orlandi, Yiqi Geng, Marina Macchiagodena

|Jun 13, 2025
Development of a New AMBER Force Field for Cysteine and Histidine Cadmium-Binding Proteins and Its Validation Through QM/MM MD Simulations.

Matteo Orlandi, Marina Macchiagodena, Piero Procacci

|May 09, 2024
The Role of Lysozyme in the Formation of Bioinspired Silicon Dioxide.

Marina Macchiagodena, Marco Fragai, Angelo Gallo

|Mar 08, 2024
Identification of Potential Inhibitors of the SARS-CoV-2 NSP13 Helicase via Structure-Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical Simulations.

Giorgio Di Paco, Marina Macchiagodena, Piero Procacci

|Sep 21, 2023
Upgrading of the general AMBER force field 2 for fluorinated alcohol biosolvents: A validation for water solutions and melittin solvation.

Michele Casoria, Marina Macchiagodena, Paolo Rovero

|Nov 17, 2022
2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering Study.

Marina Macchiagodena, Gavino Bassu, Irene Vettori

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Frequent Collaborators

10 joint publications

Marco Pagliai

7 joint publications

Piero Procacci

2 joint publications

Gianni Cardini

1 joint publications

Antonio Rosato